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Twenty one dimensional potential energy surfaces (PES) and the tunneling coordinate dependent kinematic matrices of malonaldehyde and of several of its isotopomers (D, 13 C) are constructed in the low-energy region (<3000 cm -1 ) using quantum-chemical data. Even though the barrier heights calculated with different methods differ strongly (from 2.8 to 10.3 kcalmol ...
The six-dimensional torsion-vibration Hamiltonian of H 2 O 2 is derived. This Hamiltonian includes a tunneling coordinate dependent kinetic energy operator and a potential energy surface, quartic in the small-amplitude transverse coordinates. The parameters of this Hamiltonian are derived from the equilibrium geometries and the eigenvectors and eigenfrequencies of the normal modes...
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